5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide

C12H6ClN5O — CID 168610806

IUPAC5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1C(N)=O
InChIInChI=1S/C12H6ClN5O/c13-8-1-2-10(9(3-8)12(17)19)18-11(6-16)7(4-14)5-15/h1-3,18H,(H2,17,19)
InChIKeyMLNUQQHVNPJQBL-UHFFFAOYSA-N
MW271.67 g/mol
LogP1.68
Rot. Bonds3

About 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide

5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide (PubChem CID 168610806) has the molecular formula C12H6ClN5O and a molecular weight of 271.67 g/mol. Its IUPAC name is 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide.

Molecular Properties

Compound Name5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
PubChem CID168610806
Molecular FormulaC12H6ClN5O
Molecular Weight271.67 g/mol
Exact Mass271.03
IUPAC Name5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1C(N)=O
InChIInChI=1S/C12H6ClN5O/c13-8-1-2-10(9(3-8)12(17)19)18-11(6-16)7(4-14)5-15/h1-3,18H,(H2,17,19)
InChIKeyMLNUQQHVNPJQBL-UHFFFAOYSA-N
XLogP1.68
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607785
5-chloro-2-[(4-methylbenzoyl)amino]benzamide
CID 46934109
2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606276
2-(5-chloro-2-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168606199
2-amino-N-(2-carbamoyl-4-chlorophenyl)-5-chlorobenzamide
CID 172722121
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609884
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
5-chloro-2-[3-(4-methylphenyl)propanoylamino]benzamide
CID 75417297
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168609938

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide?
The IUPAC name of 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide (CID 168610806) is 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide.
What is the SMILES notation for 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide?
The canonical SMILES for 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide is N#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1C(N)=O.
What is the InChIKey of 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide?
The InChIKey is MLNUQQHVNPJQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN5O/c13-8-1-2-10(9(3-8)12(17)19)18-11(6-16)7(4-14)5-15/h1-3,18H,(H2,17,19).
What are the key properties of 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide?
5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide has a molecular weight of 271.67 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide is sourced from PubChem (CID 168610806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).